methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate

C23H24N2O7 — CID 55326037

IUPACmethyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C23H24N2O7/c1-29-23(28)16-5-4-6-17(13-16)30-15-21(26)24-9-11-25(12-10-24)22(27)20-14-31-18-7-2-3-8-19(18)32-20/h2-8,13,20H,9-12,14-15H2,1H3
InChIKeyPDIRMZIAONIPSE-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.36
Rot. Bonds5

About methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate

methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 55326037) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID55326037
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Namemethyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C23H24N2O7/c1-29-23(28)16-5-4-6-17(13-16)30-15-21(26)24-9-11-25(12-10-24)22(27)20-14-31-18-7-2-3-8-19(18)32-20/h2-8,13,20H,9-12,14-15H2,1H3
InChIKeyPDIRMZIAONIPSE-UHFFFAOYSA-N
XLogP1.36
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556787
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216
2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42986304
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
methyl 3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55399239
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate (CID 55326037) is methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1.
What is the InChIKey of methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is PDIRMZIAONIPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-29-23(28)16-5-4-6-17(13-16)30-15-21(26)24-9-11-25(12-10-24)22(27)20-14-31-18-7-2-3-8-19(18)32-20/h2-8,13,20H,9-12,14-15H2,1H3.
What are the key properties of methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate?
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 440.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 55326037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).